ethyl 2-cyano-4-methylsulfanylbutanoate

C8H13NO2S — CID 14585617

IUPACethyl 2-cyano-4-methylsulfanylbutanoate
SMILESCCOC(=O)C(C#N)CCSC
InChIInChI=1S/C8H13NO2S/c1-3-11-8(10)7(6-9)4-5-12-2/h7H,3-5H2,1-2H3
InChIKeyBTPXXOOHDAFFJQ-UHFFFAOYSA-N
MW187.26 g/mol
LogP1.44
Rot. Bonds5

About ethyl 2-cyano-4-methylsulfanylbutanoate

ethyl 2-cyano-4-methylsulfanylbutanoate (PubChem CID 14585617) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is ethyl 2-cyano-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-cyano-4-methylsulfanylbutanoate
PubChem CID14585617
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Nameethyl 2-cyano-4-methylsulfanylbutanoate
SMILESCCOC(=O)C(C#N)CCSC
InChIInChI=1S/C8H13NO2S/c1-3-11-8(10)7(6-9)4-5-12-2/h7H,3-5H2,1-2H3
InChIKeyBTPXXOOHDAFFJQ-UHFFFAOYSA-N
XLogP1.44
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl (2R)-2-cyanopentanedioate
CID 51381364
diethyl 2,4-dicyanopentanedioate
CID 15932776
ethyl 2-cyano-5-oxopentanoate
CID 15888400
5-cyano-6-ethoxy-6-oxohexanoic acid
CID 175412793
potassium 2-cyano-3-ethoxy-3-oxopropan-1-olate
CID 21019425
ethyl 2-cyano-4,4-dimethylpentanoate
CID 154241927
ethyl 2-cyano-4-prop-2-enoxybutanoate
CID 165355863
ethyl (2R)-2-cyano-4,4-diethoxybutanoate
CID 40640298
ethyl 2-cyano-4-hydroxy-4-methylpentanoate
CID 114290111
ethane-1,2-diol;ethyl 2-cyano-4-nitrobutanoate
CID 88713626
ethyl 2-cyano-3-(2,3,4,5,6-pentamethylphenyl)propanoate
CID 2803592
ethyl 2-cyano-5,5-dimethyl-4-oxohexanoate
CID 71381846

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-4-methylsulfanylbutanoate?
The IUPAC name of ethyl 2-cyano-4-methylsulfanylbutanoate (CID 14585617) is ethyl 2-cyano-4-methylsulfanylbutanoate.
What is the SMILES notation for ethyl 2-cyano-4-methylsulfanylbutanoate?
The canonical SMILES for ethyl 2-cyano-4-methylsulfanylbutanoate is CCOC(=O)C(C#N)CCSC.
What is the InChIKey of ethyl 2-cyano-4-methylsulfanylbutanoate?
The InChIKey is BTPXXOOHDAFFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-3-11-8(10)7(6-9)4-5-12-2/h7H,3-5H2,1-2H3.
What are the key properties of ethyl 2-cyano-4-methylsulfanylbutanoate?
ethyl 2-cyano-4-methylsulfanylbutanoate has a molecular weight of 187.26 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-4-methylsulfanylbutanoate is sourced from PubChem (CID 14585617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).